GENERAL INFO
| Title: | TS-Int-2_T1_IRC |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479912 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C25H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H31 | 1.089475 |
| C1 | H33 | 1.091119 |
| C1 | C2 | 1.499161 |
| C1 | H32 | 1.092597 |
| C2 | N30 | 1.333542 |
| C2 | C3 | 1.392410 |
| C3 | H34 | 1.082907 |
| C3 | C4 | 1.378290 |
| C4 | C5 | 1.396659 |
| C4 | H35 | 1.084716 |
| C5 | C6 | 1.449194 |
| C5 | C29 | 1.408577 |
| C6 | C22 | 1.476645 |
| C6 | H36 | 1.081921 |
| H7 | C28 | 1.082241 |
| C8 | C9 | 1.523507 |
| C8 | C39 | 1.369478 |
| C8 | H55 | 1.086307 |
| C9 | C21 | 1.558453 |
| C9 | H40 | 1.090570 |
| C9 | C10 | 1.541688 |
| C10 | H41 | 1.090455 |
| C10 | H42 | 1.088213 |
| C10 | C11 | 1.537363 |
| C11 | C20 | 1.550330 |
| C11 | C16 | 1.532961 |
| C11 | C12 | 1.528489 |
| C12 | O13 | 1.330445 |
| C12 | O15 | 1.201359 |
| O13 | C14 | 1.427202 |
| C14 | H44 | 1.089795 |
| C14 | H43 | 1.086333 |
| C14 | H45 | 1.089563 |
| C16 | O19 | 1.202353 |
| C16 | O17 | 1.331701 |
| O17 | C18 | 1.430036 |
| C18 | H47 | 1.089660 |
| C18 | H48 | 1.086158 |
| C18 | H46 | 1.089401 |
| C20 | H49 | 1.090479 |
| C20 | C29 | 1.519596 |
| C20 | C21 | 1.547781 |
| C21 | H50 | 1.086045 |
| C21 | C22 | 1.484776 |
| C22 | C23 | 1.407695 |
| C23 | C28 | 1.420971 |
| C23 | C24 | 1.420592 |
| C24 | C25 | 1.378395 |
| C24 | H51 | 1.082579 |
| C25 | C26 | 1.393118 |
| C25 | H52 | 1.083926 |
| C26 | C27 | 1.393908 |
| C26 | H53 | 1.082955 |
| C27 | C28 | 1.377477 |
| C27 | H54 | 1.083870 |
| C29 | N30 | 1.325171 |
| H37 | C39 | 1.082965 |
| H38 | C39 | 1.084400 |
Solvation input
| CPCM Dielectric | -0.01352876981594Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.37753204381124 | Eh |
| Nuclear Repulsion | 3047.01967303971151 | Eh |
| Electronic Energy | -4370.38371360160363 | Eh |
| One Electron Energy | -7861.18266620429131 | Eh |
| Two Electron Energy | 3490.79895260268768 | Eh |
| Potential Energy | -2640.98076642029901 | Eh |
| Kinetic Energy | 1317.60323437648753 | Eh |
| Virial Ratio | 2.00438242523749 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.455417104 | -0.449085613 | 0.006331491 |
| y | 1.856455552 | -1.570735156 | 0.285720396 |
| z | -2.117957452 | 1.941344173 | -0.176613279 |
| μ [Debye] | 0.853940040 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1323.37753204 | Eh |
| Dispersion correction | -0.03345781 | Eh |
| Final Single Point Energy | -1323.41098985 | Eh |
| CPCM Dielectric | -0.01352877 | Eh |
| Nuclear Repulsion | 3047.01967304 | Eh |
| Zero point vibrational energy | 0.44899829 | Eh |
| <S^2> | 2.112 | (expected value: 2) |
| Total enthalpy | -1322.93430022 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04247675 | Eh |
| Rotational entropy | 0.0170581 | Eh |
| Translational entropy | 0.02084687 | Eh |
| Final entropy | 0.08141901 | Eh |
| Final Gibbs free energy | -1323.01571922 | Eh |
Report data
This HTML file
